Detailed information for compound 982050

Basic information

Technical information
  • TDR Targets ID: 982050
  • Name: (6E)-2,6-bis(3-phenylprop-2-enylidene)cyclohe xan-1-one
  • MW: 326.431 | Formula: C24H22O
  • H donors: 0 H acceptors: 1 LogP: 6.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1/C(=C/C=C/c2ccccc2)/CCC/C/1=C\C=C\c1ccccc1
  • InChi: 1S/C24H22O/c25-24-22(16-7-14-20-10-3-1-4-11-20)18-9-19-23(24)17-8-15-21-12-5-2-6-13-21/h1-8,10-17H,9,18-19H2/b14-7+,15-8+,22-16+,23-17+
  • InChiKey: CTQRVSIAFMWYTR-JFAXGFAKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,6-bis(3-phenylprop-2-enylidene)cyclohexan-1-one
  • (2E,6E)-2,6-bis[(E)-3-phenylprop-2-enylidene]cyclohexan-1-one
  • (6E)-2,6-bis(3-phenylprop-2-enylidene)-1-cyclohexanone
  • 2,6-bis(3-phenylprop-2-enylidene)-1-cyclohexanone
  • (2E,6E)-2,6-bis[(E)-3-phenylprop-2-enylidene]-1-cyclohexanone
  • 18977-40-7
  • NSC97312
  • ZINC01632443

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0122 0.2851 0.3304
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0274 0.8631 1
Entamoeba histolytica protein kinase domain containing protein 0.0215 0.6358 1
Trichomonas vaginalis CMGC family protein kinase 0.0215 0.6358 1
Onchocerca volvulus 0.0122 0.2851 1
Entamoeba histolytica protein kinase, putative 0.0188 0.5357 0.8426
Loa Loa (eye worm) hypothetical protein 0.0122 0.2851 0.318
Loa Loa (eye worm) microfilarial chitinase 0.0075 0.105 0.1093
Schistosoma mansoni serine/threonine kinase 0.005 0.0107 0.0124
Schistosoma mansoni serine/threonine protein kinase 0.0215 0.6358 0.7367
Loa Loa (eye worm) hypothetical protein 0.0185 0.525 0.5959
Echinococcus granulosus mitogen activated protein kinase 15 0.005 0.0107 0.0124
Brugia malayi Protein kinase domain containing protein 0.0188 0.5357 0.616
Echinococcus granulosus dual specificity 0.0215 0.6358 0.7367
Echinococcus multilocularis cyclin dependent kinase 9 0.005 0.0107 0.0124
Echinococcus granulosus serine:threonine protein kinase NLK 0.005 0.0107 0.0124
Echinococcus granulosus dual specificity 0.0215 0.6358 0.7367
Loa Loa (eye worm) haspin protein kinase 0.0274 0.8631 0.9876
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0215 0.6358 1
Onchocerca volvulus Putative endochitinase 0.0086 0.1482 0.2052
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0188 0.5357 0.8399
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0188 0.5357 0.8399
Echinococcus granulosus dual specificity 0.0188 0.5357 0.6207
Echinococcus granulosus serine:threonine protein kinase haspin 0.0274 0.8631 1
Schistosoma mansoni serine/threonine protein kinase 0.0188 0.5357 0.6207
Entamoeba histolytica cell division protein kinase 2, putative 0.005 0.0107 0.0168
Trichomonas vaginalis CMGC family protein kinase 0.0215 0.6358 1
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0215 0.6358 0.7334
Loa Loa (eye worm) haspin protein kinase 0.0277 0.8738 1
Echinococcus multilocularis dual specificity 0.0215 0.6358 0.7367
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0122 0.2851 0.3304
Leishmania major chitinase 0.0077 0.1129 0.1634
Loa Loa (eye worm) hypothetical protein 0.0066 0.0697 0.0683
Onchocerca volvulus Putative endochitinase 0.0086 0.1482 0.2052
Schistosoma mansoni hypothetical protein 0.0274 0.8631 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0288 0.9169 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.2851 0.318
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0274 0.8631 1
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0215 0.6358 1
Trichomonas vaginalis CMGC family protein kinase 0.0215 0.6358 1
Brugia malayi hypothetical protein 0.0274 0.8631 1
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0215 0.6358 0.7243
Loa Loa (eye worm) hypothetical protein 0.0185 0.525 0.5959
Entamoeba histolytica protein kinase, putative 0.0215 0.6358 1
Echinococcus granulosus dual specificity 0.0215 0.6358 0.7367
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0215 0.6358 1
Entamoeba histolytica protein kinase domain containing protein 0.005 0.0107 0.0168
Entamoeba histolytica chitinase, putative 0.0077 0.1129 0.1775
Echinococcus multilocularis dual specificity 0.0215 0.6358 0.7367
Plasmodium falciparum conserved protein, unknown function 0.0122 0.2851 1
Brugia malayi GSG2 0.0274 0.8631 1
Schistosoma mansoni protein kinase 0.005 0.0107 0.0124
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0107 0.0124
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0215 0.6358 1
Plasmodium vivax hypothetical protein, conserved 0.0122 0.2851 1
Echinococcus multilocularis Cell division cycle 2 protein kinase 0.005 0.0107 0.0124
Echinococcus multilocularis serine:threonine protein kinase NLK 0.005 0.0107 0.0124
Entamoeba histolytica protein kinase domain containing protein 0.0188 0.5357 0.8426
Trichomonas vaginalis CMGC family protein kinase 0.0215 0.6358 1
Echinococcus multilocularis dual specificity 0.0188 0.5357 0.6207
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0188 0.5357 0.6083
Brugia malayi endochitinase 0.0077 0.1129 0.1199
Echinococcus granulosus serine:threonine protein kinase haspin 0.0274 0.8631 1
Trichomonas vaginalis CMGC family protein kinase 0.0215 0.6358 1
Brugia malayi endochitinase 0.0086 0.1482 0.1613
Echinococcus granulosus Cell division cycle 2 protein kinase 0.005 0.0107 0.0124
Giardia lamblia Kinase, CMGC DYRK 0.0215 0.6358 1
Trichomonas vaginalis CMGC family protein kinase 0.0215 0.6358 1
Entamoeba histolytica protein kinase, putative 0.0188 0.5357 0.8426
Echinococcus multilocularis dual specificity 0.0215 0.6358 0.7367
Onchocerca volvulus 0.0122 0.2851 1
Loa Loa (eye worm) chitinase I 0.0077 0.1129 0.1184
Entamoeba histolytica hypothetical protein 0.0188 0.5357 0.8426
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.031 1 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0188 0.5357 0.8399
Schistosoma mansoni hypothetical protein 0.0122 0.2851 0.3304
Echinococcus granulosus serine:threonine protein kinase haspin 0.0274 0.8631 1
Echinococcus granulosus cyclin dependent kinase 9 0.005 0.0107 0.0124
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0188 0.5357 0.8399
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0122 0.2851 0.322
Brugia malayi Endochitinase 0.0086 0.1482 0.1613
Onchocerca volvulus Putative endochitinase 0.0086 0.1482 0.2052
Loa Loa (eye worm) cuticular endochitinase 0.0077 0.1129 0.1184
Loa Loa (eye worm) haspin protein kinase 0.0274 0.8631 0.9876

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 15.6 umol/L Cytotoxicity against human BGC823 cells after 72 hrs by MTT assay ChEMBL. 19243951
IC50 (functional) = 29.4 umol/L Cytotoxicity against human HL60 cells after 72 hrs by MTT assay ChEMBL. 19243951
IC50 (functional) = 49.9 umol/L Cytotoxicity against human HeLa cells after 72 hrs by MTT assay ChEMBL. 19243951
IC50 (functional) = 61.5 umol/L Cytotoxicity against human PC3 cells after 72 hrs by MTT assay ChEMBL. 19243951

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19243951

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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